USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 188 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 24 SER OG : rot 180:sc= -0.586 USER MOD Set 2.1: A 13 CYS SG : rot 144:sc= 0.616 USER MOD Set 2.2: A 16 CYS SG : rot -54:sc= -0.935 USER MOD Set 2.3: A 29 HIS : no HD1:sc= -3.23! C(o=-15!,f=-19!) USER MOD Set 2.4: A 30 GLN : amide:sc= -10.2! C(o=-15!,f=-13!) USER MOD Set 2.5: A 33 HIS : no HD1:sc= -1.29 K(o=-15,f=-13!) USER MOD Set 3.1: A 9 LYS NZ :NH3+ -158:sc= -1.42! (180deg=-1.93!) USER MOD Set 3.2: A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0222) USER MOD Single : A 23 LYS NZ :NH3+ -127:sc= -0.995 (180deg=-3.15!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -1.91 X(o=-1.9,f=-2!) USER MOD Single : A 32 THR OG1 : rot -25:sc= 0.0758 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 4.657 -11.226 -4.116 1.00 0.00 N ATOM 82 CA LYS A 9 4.394 -9.878 -3.628 1.00 0.00 C ATOM 83 C LYS A 9 5.031 -9.661 -2.259 1.00 0.00 C ATOM 84 O LYS A 9 4.362 -9.684 -1.226 1.00 0.00 O ATOM 85 CB LYS A 9 2.886 -9.628 -3.546 1.00 0.00 C ATOM 86 CG LYS A 9 2.113 -10.175 -4.733 1.00 0.00 C ATOM 87 CD LYS A 9 2.000 -9.147 -5.846 1.00 0.00 C ATOM 88 CE LYS A 9 3.175 -9.234 -6.808 1.00 0.00 C ATOM 89 NZ LYS A 9 2.968 -8.385 -8.014 1.00 0.00 N ATOM 0 HA LYS A 9 4.836 -9.172 -4.331 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.500 -10.081 -2.632 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.708 -8.555 -3.470 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.609 -11.069 -5.111 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.116 -10.476 -4.412 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.069 -9.302 -6.392 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.955 -8.147 -5.415 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.086 -8.923 -6.297 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.318 -10.270 -7.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.566 -8.733 -8.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.969 -8.427 -8.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.224 -7.401 -7.794 1.00 0.00 H new ATOM 103 N PRO A 10 6.355 -9.445 -2.249 1.00 0.00 N ATOM 104 CA PRO A 10 7.110 -9.218 -1.014 1.00 0.00 C ATOM 105 C PRO A 10 6.786 -7.871 -0.375 1.00 0.00 C ATOM 106 O PRO A 10 7.359 -7.506 0.652 1.00 0.00 O ATOM 107 CB PRO A 10 8.568 -9.252 -1.478 1.00 0.00 C ATOM 108 CG PRO A 10 8.517 -8.866 -2.916 1.00 0.00 C ATOM 109 CD PRO A 10 7.215 -9.404 -3.443 1.00 0.00 C ATOM 0 HA PRO A 10 6.874 -9.959 -0.250 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.183 -8.559 -0.904 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.001 -10.244 -1.349 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.567 -7.783 -3.031 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.362 -9.284 -3.463 1.00 0.00 H new ATOM 0 HD2 PRO A 10 6.798 -8.760 -4.217 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.338 -10.393 -3.884 1.00 0.00 H new ATOM 117 N PHE A 11 5.864 -7.137 -0.989 1.00 0.00 N ATOM 118 CA PHE A 11 5.464 -5.830 -0.480 1.00 0.00 C ATOM 119 C PHE A 11 3.953 -5.764 -0.279 1.00 0.00 C ATOM 120 O PHE A 11 3.194 -5.619 -1.237 1.00 0.00 O ATOM 121 CB PHE A 11 5.911 -4.727 -1.441 1.00 0.00 C ATOM 122 CG PHE A 11 7.394 -4.487 -1.430 1.00 0.00 C ATOM 123 CD1 PHE A 11 7.959 -3.602 -0.526 1.00 0.00 C ATOM 124 CD2 PHE A 11 8.222 -5.146 -2.323 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.323 -3.379 -0.514 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.587 -4.927 -2.316 1.00 0.00 C ATOM 127 CZ PHE A 11 10.138 -4.043 -1.410 1.00 0.00 C ATOM 0 H PHE A 11 5.380 -7.425 -1.839 1.00 0.00 H new ATOM 0 HA PHE A 11 5.948 -5.680 0.485 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.601 -4.990 -2.452 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.399 -3.800 -1.181 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.327 -3.081 0.177 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.796 -5.839 -3.033 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.751 -2.686 0.195 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.222 -5.447 -3.018 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.204 -3.871 -1.402 1.00 0.00 H new ATOM 137 N GLY A 12 3.523 -5.873 0.974 1.00 0.00 N ATOM 138 CA GLY A 12 2.105 -5.824 1.279 1.00 0.00 C ATOM 139 C GLY A 12 1.708 -4.545 1.989 1.00 0.00 C ATOM 140 O GLY A 12 2.380 -4.112 2.925 1.00 0.00 O ATOM 0 H GLY A 12 4.131 -5.994 1.784 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.534 -5.915 0.355 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.841 -6.679 1.902 1.00 0.00 H new ATOM 144 N CYS A 13 0.614 -3.938 1.543 1.00 0.00 N ATOM 145 CA CYS A 13 0.129 -2.699 2.140 1.00 0.00 C ATOM 146 C CYS A 13 -0.246 -2.911 3.604 1.00 0.00 C ATOM 147 O CYS A 13 -0.383 -4.045 4.063 1.00 0.00 O ATOM 148 CB CYS A 13 -1.080 -2.174 1.364 1.00 0.00 C ATOM 149 SG CYS A 13 -1.493 -0.435 1.719 1.00 0.00 S ATOM 0 H CYS A 13 0.046 -4.284 0.770 1.00 0.00 H new ATOM 0 HA CYS A 13 0.932 -1.963 2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.887 -2.280 0.296 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.945 -2.796 1.595 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.911 0.143 0.632 1.00 0.00 H new ATOM 154 N SER A 14 -0.409 -1.811 4.332 1.00 0.00 N ATOM 155 CA SER A 14 -0.764 -1.876 5.745 1.00 0.00 C ATOM 156 C SER A 14 -2.222 -1.480 5.958 1.00 0.00 C ATOM 157 O SER A 14 -2.914 -2.046 6.805 1.00 0.00 O ATOM 158 CB SER A 14 0.149 -0.962 6.565 1.00 0.00 C ATOM 159 OG SER A 14 0.237 -1.402 7.909 1.00 0.00 O ATOM 0 H SER A 14 -0.301 -0.865 3.967 1.00 0.00 H new ATOM 0 HA SER A 14 -0.632 -2.905 6.080 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.144 -0.942 6.120 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.233 0.058 6.537 1.00 0.00 H new ATOM 0 HG SER A 14 0.827 -0.803 8.411 1.00 0.00 H new ATOM 165 N CYS A 15 -2.682 -0.504 5.183 1.00 0.00 N ATOM 166 CA CYS A 15 -4.058 -0.031 5.286 1.00 0.00 C ATOM 167 C CYS A 15 -5.030 -1.051 4.702 1.00 0.00 C ATOM 168 O CYS A 15 -6.104 -1.289 5.256 1.00 0.00 O ATOM 169 CB CYS A 15 -4.213 1.309 4.565 1.00 0.00 C ATOM 170 SG CYS A 15 -3.462 2.706 5.433 1.00 0.00 S ATOM 0 H CYS A 15 -2.123 -0.025 4.477 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.292 0.103 6.342 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.768 1.229 3.573 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.274 1.512 4.422 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.644 3.793 4.744 1.00 0.00 H new ATOM 176 N CYS A 16 -4.647 -1.650 3.580 1.00 0.00 N ATOM 177 CA CYS A 16 -5.484 -2.644 2.919 1.00 0.00 C ATOM 178 C CYS A 16 -4.796 -4.006 2.895 1.00 0.00 C ATOM 179 O CYS A 16 -3.714 -4.175 3.456 1.00 0.00 O ATOM 180 CB CYS A 16 -5.808 -2.200 1.491 1.00 0.00 C ATOM 181 SG CYS A 16 -4.358 -2.110 0.392 1.00 0.00 S ATOM 0 H CYS A 16 -3.762 -1.464 3.109 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.412 -2.735 3.484 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.533 -2.892 1.062 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.285 -1.221 1.526 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.450 -1.353 0.933 1.00 0.00 H new ATOM 186 N GLU A 17 -5.433 -4.974 2.243 1.00 0.00 N ATOM 187 CA GLU A 17 -4.882 -6.321 2.147 1.00 0.00 C ATOM 188 C GLU A 17 -4.300 -6.573 0.760 1.00 0.00 C ATOM 189 O GLU A 17 -4.271 -7.708 0.283 1.00 0.00 O ATOM 190 CB GLU A 17 -5.962 -7.360 2.456 1.00 0.00 C ATOM 191 CG GLU A 17 -7.063 -7.423 1.411 1.00 0.00 C ATOM 192 CD GLU A 17 -8.304 -8.135 1.913 1.00 0.00 C ATOM 193 OE1 GLU A 17 -8.175 -8.990 2.814 1.00 0.00 O ATOM 194 OE2 GLU A 17 -9.405 -7.836 1.405 1.00 0.00 O ATOM 0 H GLU A 17 -6.330 -4.851 1.774 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.080 -6.412 2.880 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.496 -8.342 2.540 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.405 -7.133 3.426 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.328 -6.411 1.106 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.689 -7.935 0.525 1.00 0.00 H new ATOM 201 N LYS A 18 -3.837 -5.507 0.116 1.00 0.00 N ATOM 202 CA LYS A 18 -3.254 -5.610 -1.217 1.00 0.00 C ATOM 203 C LYS A 18 -1.757 -5.892 -1.136 1.00 0.00 C ATOM 204 O LYS A 18 -1.140 -5.719 -0.085 1.00 0.00 O ATOM 205 CB LYS A 18 -3.500 -4.322 -2.005 1.00 0.00 C ATOM 206 CG LYS A 18 -4.966 -4.064 -2.307 1.00 0.00 C ATOM 207 CD LYS A 18 -5.134 -3.076 -3.449 1.00 0.00 C ATOM 208 CE LYS A 18 -4.933 -3.746 -4.800 1.00 0.00 C ATOM 209 NZ LYS A 18 -6.115 -4.561 -5.196 1.00 0.00 N ATOM 0 H LYS A 18 -3.854 -4.561 0.496 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.735 -6.441 -1.733 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.100 -3.479 -1.441 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.947 -4.369 -2.943 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.457 -5.003 -2.562 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.460 -3.678 -1.415 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.129 -2.634 -3.405 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.418 -2.262 -3.335 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.746 -2.986 -5.558 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.049 -4.383 -4.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.998 -4.890 -6.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.198 -5.382 -4.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.976 -3.981 -5.126 1.00 0.00 H new ATOM 223 N ALA A 19 -1.180 -6.324 -2.252 1.00 0.00 N ATOM 224 CA ALA A 19 0.245 -6.625 -2.307 1.00 0.00 C ATOM 225 C ALA A 19 0.805 -6.379 -3.704 1.00 0.00 C ATOM 226 O ALA A 19 0.116 -6.582 -4.704 1.00 0.00 O ATOM 227 CB ALA A 19 0.497 -8.065 -1.882 1.00 0.00 C ATOM 0 H ALA A 19 -1.677 -6.473 -3.130 1.00 0.00 H new ATOM 0 HA ALA A 19 0.759 -5.958 -1.615 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.565 -8.276 -1.928 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.142 -8.211 -0.862 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.035 -8.740 -2.552 1.00 0.00 H new ATOM 233 N PHE A 20 2.057 -5.938 -3.765 1.00 0.00 N ATOM 234 CA PHE A 20 2.708 -5.661 -5.041 1.00 0.00 C ATOM 235 C PHE A 20 4.051 -6.380 -5.132 1.00 0.00 C ATOM 236 O PHE A 20 4.496 -7.012 -4.174 1.00 0.00 O ATOM 237 CB PHE A 20 2.910 -4.155 -5.218 1.00 0.00 C ATOM 238 CG PHE A 20 1.652 -3.355 -5.031 1.00 0.00 C ATOM 239 CD1 PHE A 20 0.999 -3.342 -3.809 1.00 0.00 C ATOM 240 CD2 PHE A 20 1.123 -2.617 -6.078 1.00 0.00 C ATOM 241 CE1 PHE A 20 -0.159 -2.608 -3.635 1.00 0.00 C ATOM 242 CE2 PHE A 20 -0.035 -1.881 -5.909 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.675 -1.875 -4.686 1.00 0.00 C ATOM 0 H PHE A 20 2.641 -5.765 -2.947 1.00 0.00 H new ATOM 0 HA PHE A 20 2.063 -6.030 -5.838 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.659 -3.811 -4.505 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.307 -3.965 -6.215 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.399 -3.912 -2.983 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.621 -2.617 -7.036 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.660 -2.607 -2.678 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.438 -1.311 -6.733 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.578 -1.298 -4.551 1.00 0.00 H new ATOM 253 N SER A 21 4.692 -6.278 -6.293 1.00 0.00 N ATOM 254 CA SER A 21 5.982 -6.922 -6.512 1.00 0.00 C ATOM 255 C SER A 21 7.114 -5.900 -6.463 1.00 0.00 C ATOM 256 O SER A 21 8.286 -6.261 -6.352 1.00 0.00 O ATOM 257 CB SER A 21 5.991 -7.645 -7.860 1.00 0.00 C ATOM 258 OG SER A 21 5.667 -6.759 -8.917 1.00 0.00 O ATOM 0 H SER A 21 4.339 -5.756 -7.095 1.00 0.00 H new ATOM 0 HA SER A 21 6.138 -7.650 -5.716 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.974 -8.081 -8.036 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.277 -8.468 -7.839 1.00 0.00 H new ATOM 0 HG SER A 21 5.681 -7.245 -9.768 1.00 0.00 H new ATOM 264 N SER A 22 6.754 -4.623 -6.546 1.00 0.00 N ATOM 265 CA SER A 22 7.739 -3.548 -6.514 1.00 0.00 C ATOM 266 C SER A 22 7.346 -2.481 -5.497 1.00 0.00 C ATOM 267 O SER A 22 6.229 -1.965 -5.520 1.00 0.00 O ATOM 268 CB SER A 22 7.882 -2.918 -7.901 1.00 0.00 C ATOM 269 OG SER A 22 9.050 -2.120 -7.981 1.00 0.00 O ATOM 0 H SER A 22 5.788 -4.308 -6.636 1.00 0.00 H new ATOM 0 HA SER A 22 8.697 -3.975 -6.215 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.921 -3.702 -8.658 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.005 -2.308 -8.119 1.00 0.00 H new ATOM 0 HG SER A 22 9.119 -1.730 -8.877 1.00 0.00 H new ATOM 275 N LYS A 23 8.274 -2.155 -4.603 1.00 0.00 N ATOM 276 CA LYS A 23 8.028 -1.149 -3.577 1.00 0.00 C ATOM 277 C LYS A 23 7.601 0.174 -4.203 1.00 0.00 C ATOM 278 O LYS A 23 6.725 0.865 -3.682 1.00 0.00 O ATOM 279 CB LYS A 23 9.283 -0.941 -2.726 1.00 0.00 C ATOM 280 CG LYS A 23 9.057 -0.052 -1.515 1.00 0.00 C ATOM 281 CD LYS A 23 10.344 0.170 -0.739 1.00 0.00 C ATOM 282 CE LYS A 23 11.319 1.044 -1.513 1.00 0.00 C ATOM 283 NZ LYS A 23 12.151 0.245 -2.455 1.00 0.00 N ATOM 0 H LYS A 23 9.204 -2.573 -4.569 1.00 0.00 H new ATOM 0 HA LYS A 23 7.219 -1.507 -2.940 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.649 -1.911 -2.391 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.064 -0.503 -3.347 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.655 0.909 -1.837 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.311 -0.507 -0.863 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.116 0.638 0.219 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.809 -0.791 -0.522 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.766 1.801 -2.069 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.967 1.572 -0.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 13.157 0.448 -2.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.973 -0.768 -2.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.905 0.496 -3.434 1.00 0.00 H new ATOM 297 N SER A 24 8.223 0.521 -5.325 1.00 0.00 N ATOM 298 CA SER A 24 7.909 1.763 -6.021 1.00 0.00 C ATOM 299 C SER A 24 6.418 1.848 -6.334 1.00 0.00 C ATOM 300 O SER A 24 5.755 2.829 -5.994 1.00 0.00 O ATOM 301 CB SER A 24 8.719 1.867 -7.315 1.00 0.00 C ATOM 302 OG SER A 24 8.126 1.104 -8.351 1.00 0.00 O ATOM 0 H SER A 24 8.948 -0.041 -5.772 1.00 0.00 H new ATOM 0 HA SER A 24 8.174 2.594 -5.367 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.788 2.911 -7.622 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.737 1.519 -7.140 1.00 0.00 H new ATOM 0 HG SER A 24 8.662 1.188 -9.167 1.00 0.00 H new ATOM 308 N TYR A 25 5.896 0.813 -6.984 1.00 0.00 N ATOM 309 CA TYR A 25 4.484 0.770 -7.345 1.00 0.00 C ATOM 310 C TYR A 25 3.601 0.891 -6.107 1.00 0.00 C ATOM 311 O TYR A 25 2.655 1.680 -6.079 1.00 0.00 O ATOM 312 CB TYR A 25 4.166 -0.528 -8.088 1.00 0.00 C ATOM 313 CG TYR A 25 4.330 -0.424 -9.588 1.00 0.00 C ATOM 314 CD1 TYR A 25 3.678 0.568 -10.310 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.136 -1.318 -10.282 1.00 0.00 C ATOM 316 CE1 TYR A 25 3.825 0.666 -11.680 1.00 0.00 C ATOM 317 CE2 TYR A 25 5.289 -1.226 -11.652 1.00 0.00 C ATOM 318 CZ TYR A 25 4.632 -0.232 -12.346 1.00 0.00 C ATOM 319 OH TYR A 25 4.781 -0.138 -13.711 1.00 0.00 O ATOM 0 H TYR A 25 6.430 -0.007 -7.271 1.00 0.00 H new ATOM 0 HA TYR A 25 4.276 1.616 -8.000 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.816 -1.319 -7.714 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.141 -0.824 -7.863 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.046 1.274 -9.792 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.652 -2.098 -9.741 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.310 1.442 -12.227 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.920 -1.929 -12.176 1.00 0.00 H new ATOM 0 HH TYR A 25 5.383 -0.845 -14.024 1.00 0.00 H new ATOM 329 N LEU A 26 3.917 0.105 -5.085 1.00 0.00 N ATOM 330 CA LEU A 26 3.153 0.122 -3.842 1.00 0.00 C ATOM 331 C LEU A 26 3.065 1.537 -3.277 1.00 0.00 C ATOM 332 O LEU A 26 1.973 2.069 -3.077 1.00 0.00 O ATOM 333 CB LEU A 26 3.795 -0.811 -2.813 1.00 0.00 C ATOM 334 CG LEU A 26 3.388 -0.585 -1.356 1.00 0.00 C ATOM 335 CD1 LEU A 26 2.118 -1.356 -1.031 1.00 0.00 C ATOM 336 CD2 LEU A 26 4.515 -0.990 -0.418 1.00 0.00 C ATOM 0 H LEU A 26 4.697 -0.552 -5.092 1.00 0.00 H new ATOM 0 HA LEU A 26 2.143 -0.227 -4.060 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.551 -1.839 -3.082 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.878 -0.710 -2.887 1.00 0.00 H new ATOM 0 HG LEU A 26 3.190 0.477 -1.215 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.844 -1.183 0.010 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.311 -1.017 -1.680 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.288 -2.421 -1.189 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.207 -0.822 0.614 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.746 -2.046 -0.561 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.401 -0.393 -0.634 1.00 0.00 H new ATOM 348 N LEU A 27 4.221 2.140 -3.024 1.00 0.00 N ATOM 349 CA LEU A 27 4.275 3.495 -2.485 1.00 0.00 C ATOM 350 C LEU A 27 3.239 4.390 -3.157 1.00 0.00 C ATOM 351 O LEU A 27 2.577 5.194 -2.500 1.00 0.00 O ATOM 352 CB LEU A 27 5.674 4.084 -2.672 1.00 0.00 C ATOM 353 CG LEU A 27 6.750 3.576 -1.712 1.00 0.00 C ATOM 354 CD1 LEU A 27 8.113 4.129 -2.097 1.00 0.00 C ATOM 355 CD2 LEU A 27 6.406 3.950 -0.278 1.00 0.00 C ATOM 0 H LEU A 27 5.133 1.713 -3.183 1.00 0.00 H new ATOM 0 HA LEU A 27 4.048 3.445 -1.420 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.999 3.879 -3.692 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.607 5.167 -2.570 1.00 0.00 H new ATOM 0 HG LEU A 27 6.789 2.489 -1.783 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.866 3.757 -1.403 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.363 3.809 -3.109 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.089 5.218 -2.056 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.183 3.580 0.391 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.338 5.034 -0.191 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.450 3.504 -0.005 1.00 0.00 H new ATOM 367 N VAL A 28 3.103 4.245 -4.472 1.00 0.00 N ATOM 368 CA VAL A 28 2.145 5.038 -5.233 1.00 0.00 C ATOM 369 C VAL A 28 0.712 4.635 -4.904 1.00 0.00 C ATOM 370 O VAL A 28 -0.192 5.471 -4.892 1.00 0.00 O ATOM 371 CB VAL A 28 2.373 4.889 -6.749 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.185 5.438 -7.524 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.659 5.587 -7.165 1.00 0.00 C ATOM 0 H VAL A 28 3.644 3.586 -5.032 1.00 0.00 H new ATOM 0 HA VAL A 28 2.300 6.079 -4.949 1.00 0.00 H new ATOM 0 HB VAL A 28 2.470 3.829 -6.982 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.364 5.324 -8.593 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.285 4.890 -7.246 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.054 6.494 -7.289 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.805 5.472 -8.239 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.594 6.647 -6.919 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.502 5.143 -6.635 1.00 0.00 H new ATOM 383 N HIS A 29 0.512 3.349 -4.636 1.00 0.00 N ATOM 384 CA HIS A 29 -0.812 2.834 -4.304 1.00 0.00 C ATOM 385 C HIS A 29 -1.322 3.445 -3.003 1.00 0.00 C ATOM 386 O HIS A 29 -2.509 3.744 -2.871 1.00 0.00 O ATOM 387 CB HIS A 29 -0.775 1.310 -4.185 1.00 0.00 C ATOM 388 CG HIS A 29 -1.875 0.748 -3.338 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.131 0.463 -3.829 1.00 0.00 N ATOM 390 CD2 HIS A 29 -1.900 0.417 -2.026 1.00 0.00 C ATOM 391 CE1 HIS A 29 -3.883 -0.017 -2.854 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.160 -0.056 -1.750 1.00 0.00 N ATOM 0 H HIS A 29 1.249 2.644 -4.642 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.494 3.112 -5.107 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.837 0.874 -5.182 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.185 1.010 -3.765 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.082 0.508 -1.327 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.914 -0.325 -2.945 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.484 -0.384 -0.840 1.00 0.00 H new ATOM 400 N GLN A 30 -0.418 3.628 -2.046 1.00 0.00 N ATOM 401 CA GLN A 30 -0.779 4.202 -0.755 1.00 0.00 C ATOM 402 C GLN A 30 -1.551 5.505 -0.936 1.00 0.00 C ATOM 403 O GLN A 30 -2.228 5.968 -0.018 1.00 0.00 O ATOM 404 CB GLN A 30 0.476 4.451 0.084 1.00 0.00 C ATOM 405 CG GLN A 30 0.878 3.263 0.943 1.00 0.00 C ATOM 406 CD GLN A 30 1.592 2.185 0.150 1.00 0.00 C ATOM 407 OE1 GLN A 30 2.716 1.802 0.473 1.00 0.00 O ATOM 408 NE2 GLN A 30 0.940 1.690 -0.896 1.00 0.00 N ATOM 0 H GLN A 30 0.569 3.387 -2.140 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.420 3.490 -0.235 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.302 4.705 -0.580 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.307 5.314 0.728 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.526 3.605 1.749 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.012 2.838 1.408 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.009 2.037 -1.128 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.370 0.963 -1.468 1.00 0.00 H new ATOM 417 N GLN A 31 -1.443 6.092 -2.124 1.00 0.00 N ATOM 418 CA GLN A 31 -2.130 7.342 -2.423 1.00 0.00 C ATOM 419 C GLN A 31 -3.641 7.137 -2.463 1.00 0.00 C ATOM 420 O GLN A 31 -4.404 7.957 -1.952 1.00 0.00 O ATOM 421 CB GLN A 31 -1.645 7.909 -3.758 1.00 0.00 C ATOM 422 CG GLN A 31 -0.193 8.359 -3.736 1.00 0.00 C ATOM 423 CD GLN A 31 0.448 8.332 -5.110 1.00 0.00 C ATOM 424 OE1 GLN A 31 1.670 8.248 -5.236 1.00 0.00 O ATOM 425 NE2 GLN A 31 -0.376 8.402 -6.149 1.00 0.00 N ATOM 0 H GLN A 31 -0.886 5.722 -2.894 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.899 8.053 -1.629 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.770 7.152 -4.532 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.275 8.755 -4.034 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.136 9.370 -3.333 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.373 7.715 -3.063 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.382 8.471 -5.998 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.002 8.387 -7.098 1.00 0.00 H new ATOM 434 N THR A 32 -4.067 6.037 -3.076 1.00 0.00 N ATOM 435 CA THR A 32 -5.487 5.724 -3.185 1.00 0.00 C ATOM 436 C THR A 32 -6.192 5.895 -1.844 1.00 0.00 C ATOM 437 O THR A 32 -7.412 6.054 -1.789 1.00 0.00 O ATOM 438 CB THR A 32 -5.708 4.285 -3.688 1.00 0.00 C ATOM 439 OG1 THR A 32 -7.104 4.051 -3.905 1.00 0.00 O ATOM 440 CG2 THR A 32 -5.168 3.273 -2.688 1.00 0.00 C ATOM 0 H THR A 32 -3.449 5.348 -3.505 1.00 0.00 H new ATOM 0 HA THR A 32 -5.910 6.423 -3.907 1.00 0.00 H new ATOM 0 HB THR A 32 -5.170 4.165 -4.628 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.629 4.660 -3.344 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.335 2.264 -3.065 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.099 3.435 -2.547 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.682 3.394 -1.734 1.00 0.00 H new ATOM 448 N HIS A 33 -5.417 5.864 -0.765 1.00 0.00 N ATOM 449 CA HIS A 33 -5.968 6.017 0.577 1.00 0.00 C ATOM 450 C HIS A 33 -6.148 7.492 0.925 1.00 0.00 C ATOM 451 O HIS A 33 -7.134 7.875 1.554 1.00 0.00 O ATOM 452 CB HIS A 33 -5.058 5.346 1.605 1.00 0.00 C ATOM 453 CG HIS A 33 -5.155 3.851 1.606 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.272 3.169 2.040 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.266 2.906 1.220 1.00 0.00 C ATOM 456 CE1 HIS A 33 -6.066 1.870 1.922 1.00 0.00 C ATOM 457 NE2 HIS A 33 -4.856 1.683 1.427 1.00 0.00 N ATOM 0 H HIS A 33 -4.406 5.734 -0.793 1.00 0.00 H new ATOM 0 HA HIS A 33 -6.945 5.534 0.599 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.026 5.635 1.407 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.309 5.719 2.598 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.277 3.081 0.823 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.768 1.093 2.186 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.429 0.778 1.230 1.00 0.00 H new